FMO DATABASE

FMODB ID: 7JVLK

Calculation Name: 5R8T-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 5R8T

Chain ID: A

ChEMBL ID:
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UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	329
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4365956.948877
FMO2-HF: Nuclear repulsion	4242918.993142
FMO2-HF: Total energy	-123037.955735
FMO2-MP2: Total energy	-123384.242673

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.167	-2.384	1.666	-3.125	-3.325	-0.006

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.006	-0.006	3.808	-3.924	-1.484	-0.011	-1.436	-0.993	0.008
4	A	4	ARG	1	0.943	0.956	6.545	1.406	1.406	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.896	0.956	9.849	0.356	0.356	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.006	8.463	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.024	13.364	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	-0.012	15.395	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.001	16.003	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.021	18.492	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.037	21.975	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.850	0.916	22.948	0.319	0.319	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.047	0.025	24.808	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.907	23.826	-0.293	-0.293	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.049	-0.011	27.954	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	-0.018	29.786	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.025	30.002	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	-0.001	32.875	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.020	-0.009	36.510	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.021	38.869	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.009	-0.015	41.571	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	-0.001	44.638	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	0.000	47.561	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.008	48.660	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	0.007	43.402	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.009	40.187	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.035	-0.011	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.067	-0.037	34.336	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.040	0.017	36.345	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.005	30.799	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.017	34.631	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.009	31.600	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.883	35.639	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.902	38.232	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	-0.002	39.725	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.005	38.283	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.007	0.011	36.436	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	-0.002	37.372	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.023	37.379	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.906	39.963	0.087	0.087	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.030	-0.045	39.263	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.014	42.535	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.043	44.115	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.104	-0.041	46.566	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.005	-0.008	47.459	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.019	-0.026	46.821	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.870	-0.919	48.097	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.803	-0.894	50.080	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.005	43.281	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	0.022	47.584	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.105	-0.070	49.799	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.044	47.607	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.016	50.877	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.032	45.376	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.829	-0.905	50.462	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.870	-0.927	52.867	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.045	50.877	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	-0.002	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	0.006	52.308	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.940	55.445	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.960	50.402	0.068	0.068	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	0.007	53.545	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.029	50.484	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.042	0.034	50.150	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.062	-0.034	51.436	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.004	45.984	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.007	46.396	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.017	0.013	40.981	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.018	40.869	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.078	0.037	37.777	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.015	37.059	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.037	-0.026	37.774	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	-0.004	40.518	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.026	0.030	42.198	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.009	40.037	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.917	0.965	44.653	0.078	0.078	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.011	45.658	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.050	47.979	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.014	48.708	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.017	47.198	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.005	46.359	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.028	0.029	45.632	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.022	40.879	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.043	-0.024	41.471	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	0.000	40.568	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.014	37.758	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.018	41.165	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.945	40.996	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.013	42.432	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.924	43.090	0.088	0.088	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.010	41.846	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.946	45.092	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.024	41.512	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	0.001	39.676	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.004	-0.005	33.417	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.000	36.238	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.847	0.915	31.093	0.166	0.166	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	0.009	31.094	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.007	27.673	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.889	0.912	27.300	0.223	0.223	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.047	28.271	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.944	0.968	26.943	0.227	0.227	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.017	30.157	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.003	27.245	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.904	30.664	0.121	0.121	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.054	-0.026	25.912	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.063	0.022	27.516	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.014	0.006	26.892	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.009	23.940	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.059	-0.028	22.115	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.030	18.038	0.025	0.025	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	0.002	21.036	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.003	0.009	19.108	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.008	21.353	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.020	23.541	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.046	25.581	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	0.002	27.974	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.055	0.021	30.401	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	0.006	34.288	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.021	34.827	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.026	32.502	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.017	27.166	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.092	-0.045	27.883	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.003	23.787	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.009	19.239	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	-0.002	19.517	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.012	16.704	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	0.010	19.471	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.007	21.220	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.023	22.962	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.723	0.809	22.795	0.157	0.157	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.007	26.556	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.012	29.549	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.023	-0.035	31.015	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.029	-0.015	30.990	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.010	26.679	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.941	25.073	0.151	0.151	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.004	25.310	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.043	-0.031	26.404	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.018	28.126	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.047	31.474	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.067	0.029	34.395	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.017	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.024	32.069	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	0.001	33.403	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.064	0.015	34.961	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.043	-0.018	29.534	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.021	27.990	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.021	25.737	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.033	21.472	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.006	-0.017	20.503	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.019	19.756	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.937	-0.957	19.564	-0.353	-0.353	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.026	19.360	0.055	0.055	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.919	20.634	-0.251	-0.251	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.019	-0.003	23.762	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.001	24.220	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.004	24.986	0.033	0.033	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.013	26.039	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.001	0.017	26.402	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.009	0.021	28.336	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.040	30.179	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.010	31.468	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.005	0.007	33.246	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.002	0.012	35.873	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.855	-0.910	34.120	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.012	35.810	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	0.003	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.023	35.542	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.019	34.158	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.005	30.516	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.028	30.333	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.034	0.012	32.203	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	0.005	33.768	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.001	34.547	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.739	-0.852	32.806	-0.142	-0.142	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.018	31.519	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.968	-0.972	34.993	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	-0.001	37.309	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.013	37.813	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.009	36.629	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.071	-0.030	30.792	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.009	34.651	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.019	36.367	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	-0.002	34.787	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.016	39.727	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.788	41.461	-0.089	-0.089	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.898	0.954	42.724	0.061	0.061	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	-0.001	43.971	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.021	44.581	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.007	44.119	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	0.013	40.604	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.001	39.565	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.024	0.011	34.578	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.007	36.120	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.015	-0.001	32.348	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.888	28.007	-0.124	-0.124	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.033	28.991	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.027	-0.017	22.626	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	-0.002	22.088	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.029	21.530	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.005	20.319	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.014	18.019	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.016	16.668	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.006	0.000	16.126	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.020	14.738	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.000	11.982	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.009	11.359	0.030	0.030	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.032	11.407	0.065	0.065	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.017	8.393	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.011	6.794	-0.106	-0.106	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.017	0.022	7.064	0.308	0.308	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.002	0.002	5.040	0.305	0.305	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.084	-0.050	2.586	-5.097	-2.896	1.675	-1.702	-2.175	-0.014
215	A	215	GLY	0	-0.020	-0.005	3.493	3.121	3.263	0.002	0.013	-0.157	0.000
216	A	216	ASP	-1	-0.838	-0.915	6.016	0.815	0.815	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.864	0.902	6.964	-0.869	-0.869	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.031	-0.014	11.563	-0.143	-0.143	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.006	11.545	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.024	0.000	12.914	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.016	0.014	16.715	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.948	20.432	-0.178	-0.178	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.015	22.933	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.004	23.215	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.044	25.022	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.015	27.542	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.038	26.680	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	0.001	29.306	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.819	-0.876	30.022	0.019	0.019	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.009	23.819	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.004	28.361	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.031	0.004	30.380	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.004	27.789	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.004	27.567	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.010	28.660	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.964	31.602	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.080	-0.073	27.612	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.035	-0.006	28.606	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.001	22.000	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.890	26.545	-0.088	-0.088	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.010	0.003	27.453	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.006	23.247	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	-0.002	27.180	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.028	27.045	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.920	27.078	-0.104	-0.104	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.015	-0.006	23.560	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.010	22.519	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.906	22.627	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.059	-0.029	19.955	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.019	17.335	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.034	18.129	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.019	16.475	0.012	0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.018	11.888	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.022	14.203	0.031	0.031	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.015	16.559	0.034	0.034	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.012	8.922	0.020	0.020	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.065	-0.059	10.467	0.053	0.053	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.020	12.917	0.066	0.066	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.006	13.522	0.030	0.030	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.056	17.034	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.030	19.603	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.012	20.615	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.796	-0.880	19.992	0.054	0.054	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.011	0.019	13.651	0.033	0.033	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.039	18.797	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.021	21.976	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.013	18.069	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.001	19.567	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.933	20.734	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.850	-0.944	22.511	0.074	0.074	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.003	0.013	17.164	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.011	21.826	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.063	-0.023	24.718	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.045	24.287	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.015	0.017	23.696	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.016	16.157	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.050	-0.015	20.400	0.042	0.042	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.010	21.574	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.850	0.935	16.634	-0.226	-0.226	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.019	-0.001	13.292	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	-0.001	11.512	0.099	0.099	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.008	6.512	-0.099	-0.099	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.009	9.794	-0.189	-0.189	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	-0.011	12.328	-0.072	-0.072	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.031	0.004	15.264	0.065	0.065	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.013	18.056	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.023	17.395	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.789	-0.862	14.604	-0.237	-0.237	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.712	-0.807	17.201	-0.180	-0.180	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.877	17.797	-0.247	-0.247	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.016	11.973	-0.065	-0.065	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.040	0.026	15.674	0.040	0.040	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.006	15.221	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.018	14.822	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.808	13.788	-0.601	-0.601	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	0.001	9.823	-0.184	-0.184	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.059	0.029	9.877	-0.216	-0.216	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.971	10.925	0.555	0.555	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.024	7.153	-0.388	-0.388	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.088	-0.046	6.094	-0.670	-0.670	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.076	-0.055	6.753	0.079	0.079	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	0.004	8.545	0.096	0.096	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.041	8.979	0.186	0.186	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.923	-0.955	12.693	-0.588	-0.588	0.000	0.000	0.000	0.000
305	A	528	HOH	0	-0.008	-0.029	28.703	0.002	0.002	0.000	0.000	0.000	0.000
306	A	539	HOH	0	-0.023	-0.029	46.628	0.001	0.001	0.000	0.000	0.000	0.000
307	A	567	HOH	0	-0.045	-0.033	27.546	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	571	HOH	0	-0.023	-0.034	16.041	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	574	HOH	0	-0.036	-0.042	24.001	0.005	0.005	0.000	0.000	0.000	0.000
310	A	582	HOH	0	-0.012	0.004	28.008	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	598	HOH	0	-0.060	-0.051	53.149	0.000	0.000	0.000	0.000	0.000	0.000
312	A	599	HOH	0	0.006	0.002	48.273	0.001	0.001	0.000	0.000	0.000	0.000
313	A	600	HOH	0	-0.009	-0.026	54.974	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	613	HOH	0	-0.042	-0.042	40.822	0.000	0.000	0.000	0.000	0.000	0.000
315	A	615	HOH	0	-0.010	-0.011	13.988	-0.052	-0.052	0.000	0.000	0.000	0.000
316	A	624	HOH	0	-0.026	-0.033	31.407	0.005	0.005	0.000	0.000	0.000	0.000
317	A	631	HOH	0	-0.026	-0.050	16.149	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	656	HOH	0	-0.020	-0.016	25.301	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	658	HOH	0	-0.010	-0.012	12.344	-0.063	-0.063	0.000	0.000	0.000	0.000
320	A	660	HOH	0	-0.013	-0.023	33.417	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	666	HOH	0	-0.010	-0.048	43.092	0.001	0.001	0.000	0.000	0.000	0.000
322	A	669	HOH	0	-0.023	-0.019	33.803	0.001	0.001	0.000	0.000	0.000	0.000
323	A	673	HOH	0	0.005	-0.007	41.263	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	680	HOH	0	-0.005	-0.012	17.854	0.017	0.017	0.000	0.000	0.000	0.000
325	A	687	HOH	0	0.002	-0.006	41.572	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	707	HOH	0	0.031	0.024	52.971	0.000	0.000	0.000	0.000	0.000	0.000
327	A	719	HOH	0	0.005	-0.006	32.404	0.001	0.001	0.000	0.000	0.000	0.000
328	A	721	HOH	0	0.034	0.019	23.964	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	729	HOH	0	0.011	0.001	25.058	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )